8-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 849193
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: N1(C(C(=O)NCCc2ncnn2C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1ncnn1C)CCN(CC2)C
• InChI: InChI=1S/C18H32N6O/c1-4-9-24-13-18(6-10-22(2)11-7-18)12-15(24)17(25)19-8-5-16-20-14-21-23(16)3/h14-15H,4-13H2,1-3H3,(H,19,25)
• InChIKey: XRLDVJISOAGZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.462103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.1397142
• LogD (pH = 7.4): -3.5326393
• Log P: 0.34404042
• 摩尔折射率: 111.4616 cm^3
• 极化性: 38.445633 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.02
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6